(1R,5R)-6-(cyclopropylmethyl)-3-[3-(difluoromethoxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 611406
• 分子式: C19H24F2N2O2
• 平均质量: 350.4028664
• 单一同位素质量: 350.18058446
• SMILES: N1(C(=O)c2cc(OC(F)F)ccc2)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: FC(Oc1cccc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)F
• InChI: InChI=1S/C19H24F2N2O2/c20-19(21)25-17-3-1-2-15(8-17)18(24)23-11-14-6-7-16(12-23)22(10-14)9-13-4-5-13/h1-3,8,13-14,16,19H,4-7,9-12H2/t14-,16-/m1/s1
• InChIKey: IHUQRVXRESYTFN-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclopropylmethyl)-3-[3-(difluoromethoxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclopropylmethyl)-3-[3-(difluoromethoxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-[3-(difluoromethoxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.028627817
• LogD (pH = 7.4): 1.613912
• Log P: 3.2381082
• 摩尔折射率: 91.2154 cm^3
• 极化性: 34.733757 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.14
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5